[
  {
    "molid": "mol18000",
    "smiles": "FC(F)(F)c1ccc(Nc2ncnc3cc(-c4ncccc4C(F)(F)F)ccc23)cn1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "FC(F)(F)c1ccc(Nc2ncnc3cc(-c4ncccc4C(F)(F)F)ccc23)cn1",
        "std_free_energy": -7.335136413574219,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "FC(F)(F)c1ccc([NH2+]c2ncnc3cc(-c4ncccc4C(F)(F)F)ccc23)cn1",
        "std_free_energy": 1.4389439821243286,
        "relative_population": 0.11870192411111859
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "FC(F)(F)c1ccc(Nc2nc[nH+]c3cc(-c4ncccc4C(F)(F)F)ccc23)cn1",
        "std_free_energy": 0.5789510011672974,
        "relative_population": 0.28050975240972836
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "FC(F)(F)c1ccc(Nc2ncnc3cc(-c4ncccc4C(F)(F)F)ccc23)c[nH+]1",
        "std_free_energy": 1.2490191459655762,
        "relative_population": 0.1435294653411121
      },
      {
        "id": "1_4",
        "charge": 1,
        "smiles": "FC(F)(F)c1ccc(Nc2[nH+]cnc3cc(-c4ncccc4C(F)(F)F)ccc23)cn1",
        "std_free_energy": 1.0541012287139893,
        "relative_population": 0.17441861876685222
      },
      {
        "id": "1_5",
        "charge": 1,
        "smiles": "FC(F)(F)c1ccc(Nc2ncnc3cc(-c4[nH+]cccc4C(F)(F)F)ccc23)cn1",
        "std_free_energy": 0.5706772804260254,
        "relative_population": 0.28284023937118885
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 3.48,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Baltruschat ChEMBL"
      }
    ]
  }
]